KB5O8
Alexandria ALEXAlex-ID: agm005242596 · Space group: Pbca (#61)
Basic Information
Formula
KB5O8
Alex-ID
agm005242596
Elements
3
Sites
112
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,453.22
ų
Cell a
8.5696
Å
Cell b
11.9745
Å
Cell c
14.1616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KB5O8
K
8.00 · 7.1%
B
40.00 · 35.7%
O
64.00 · 57.1%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-2.8383
eV/atom
Corrected total energy
-911.1254
eV
Raw total energy
-866.1789
eV
Electronic Structure
Indirect band gap
5.8454
eV
Direct band gap
5.8454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C8_15_spg61
Decomposition
KB5O8
Computed at
2023-04-29 05:00:06.044582
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242596).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005242596
data_agm005242596
_cell_length_a 8.56959
_cell_length_b 11.97449
_cell_length_c 14.16163
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1453.21578
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.64288 0.31782 0.38923 1.00000
K2 K 0.14288 0.18218 0.61077 1.00000
K3 K 0.35712 0.81782 0.11077 1.00000
K4 K 0.85712 0.68218 0.88923 1.00000
K5 K 0.35712 0.68218 0.61077 1.00000
K6 K 0.85712 0.81782 0.38923 1.00000
K7 K 0.64288 0.18218 0.88923 1.00000
K8 K 0.14288 0.31782 0.11077 1.00000
B1 B 0.04851 0.28316 0.37910 1.00000
B2 B 0.54851 0.21684 0.62090 1.00000
B3 B 0.95149 0.78316 0.12090 1.00000
B4 B 0.45149 0.71684 0.87910 1.00000
B5 B 0.95149 0.71684 0.62090 1.00000
B6 B 0.45149 0.78316 0.37910 1.00000
B7 B 0.04851 0.21684 0.87910 1.00000
B8 B 0.54851 0.28316 0.12090 1.00000
B9 B 0.91382 0.10407 0.41980 1.00000
B10 B 0.41382 0.39593 0.58020 1.00000
B11 B 0.08618 0.60407 0.08020 1.00000
B12 B 0.58618 0.89593 0.91980 1.00000
B13 B 0.08618 0.89593 0.58020 1.00000
B14 B 0.58618 0.60407 0.41980 1.00000
B15 B 0.91382 0.39593 0.91980 1.00000
B16 B 0.41382 0.10407 0.08020 1.00000
B17 B 0.00444 0.48631 0.35523 1.00000
B18 B 0.50444 0.01369 0.64477 1.00000
B19 B 0.99556 0.98631 0.14477 1.00000
B20 B 0.49556 0.51369 0.85523 1.00000
B21 B 0.99556 0.51369 0.64477 1.00000
B22 B 0.49556 0.98631 0.35523 1.00000
B23 B 0.00444 0.01369 0.85523 1.00000
B24 B 0.50444 0.48631 0.14477 1.00000
B25 B 0.21404 0.42774 0.45436 1.00000
B26 B 0.71404 0.07226 0.54564 1.00000
B27 B 0.78596 0.92774 0.04564 1.00000
B28 B 0.28596 0.57226 0.95436 1.00000
B29 B 0.78596 0.57226 0.54564 1.00000
B30 B 0.28596 0.92774 0.45436 1.00000
B31 B 0.21404 0.07226 0.95436 1.00000
B32 B 0.71404 0.42774 0.04564 1.00000
B33 B 0.05163 0.11753 0.27368 1.00000
B34 B 0.55163 0.38247 0.72632 1.00000
B35 B 0.94837 0.61753 0.22632 1.00000
B36 B 0.44837 0.88247 0.77368 1.00000
B37 B 0.94837 0.88247 0.72632 1.00000
B38 B 0.44837 0.61753 0.27368 1.00000
B39 B 0.05163 0.38247 0.77368 1.00000
B40 B 0.55163 0.11753 0.22632 1.00000
O1 O 0.82535 0.03792 0.48009 1.00000
O2 O 0.32535 0.46208 0.51991 1.00000
O3 O 0.17465 0.53792 0.01991 1.00000
O4 O 0.67465 0.96208 0.98009 1.00000
O5 O 0.17465 0.96208 0.51991 1.00000
O6 O 0.67465 0.53792 0.48009 1.00000
O7 O 0.82535 0.46208 0.98009 1.00000
O8 O 0.32535 0.03792 0.01991 1.00000
O9 O 0.94680 0.21217 0.43916 1.00000
O10 O 0.44680 0.28783 0.56084 1.00000
O11 O 0.05320 0.71217 0.06084 1.00000
O12 O 0.55320 0.78783 0.93916 1.00000
O13 O 0.05320 0.78783 0.56084 1.00000
O14 O 0.55320 0.71217 0.43916 1.00000
O15 O 0.94680 0.28783 0.93916 1.00000
O16 O 0.44680 0.21217 0.06084 1.00000
O17 O 0.10341 0.22159 0.29490 1.00000
O18 O 0.60341 0.27841 0.70510 1.00000
O19 O 0.89659 0.72159 0.20510 1.00000
O20 O 0.39659 0.77841 0.79490 1.00000
O21 O 0.89659 0.77841 0.70510 1.00000
O22 O 0.39659 0.72159 0.29490 1.00000
O23 O 0.10341 0.27841 0.79490 1.00000
O24 O 0.60341 0.22159 0.20510 1.00000
O25 O 0.95443 0.37969 0.34503 1.00000
O26 O 0.45443 0.12031 0.65497 1.00000
O27 O 0.04557 0.87969 0.15497 1.00000
O28 O 0.54557 0.62031 0.84503 1.00000
O29 O 0.04557 0.62031 0.65497 1.00000
O30 O 0.54557 0.87969 0.34503 1.00000
O31 O 0.95443 0.12031 0.84503 1.00000
O32 O 0.45443 0.37969 0.15497 1.00000
O33 O 0.18059 0.31900 0.43828 1.00000
O34 O 0.68059 0.18100 0.56172 1.00000
O35 O 0.81941 0.81900 0.06172 1.00000
O36 O 0.31941 0.68100 0.93828 1.00000
O37 O 0.81941 0.68100 0.56172 1.00000
O38 O 0.31941 0.81900 0.43828 1.00000
O39 O 0.18059 0.18100 0.93828 1.00000
O40 O 0.68059 0.31900 0.06172 1.00000
O41 O 0.57685 0.07545 0.31532 1.00000
O42 O 0.07685 0.42455 0.68468 1.00000
O43 O 0.42315 0.57545 0.18468 1.00000
O44 O 0.92315 0.92455 0.81532 1.00000
O45 O 0.42315 0.92455 0.68468 1.00000
O46 O 0.92315 0.57545 0.31532 1.00000
O47 O 0.57685 0.42455 0.81532 1.00000
O48 O 0.07685 0.07545 0.18468 1.00000
O49 O 0.96682 0.05201 0.33793 1.00000
O50 O 0.46682 0.44799 0.66207 1.00000
O51 O 0.03318 0.55201 0.16207 1.00000
O52 O 0.53318 0.94799 0.83793 1.00000
O53 O 0.03318 0.94799 0.66207 1.00000
O54 O 0.53318 0.55201 0.33793 1.00000
O55 O 0.96682 0.44799 0.83793 1.00000
O56 O 0.46682 0.05201 0.16207 1.00000
O57 O 0.36526 0.01376 0.40901 1.00000
O58 O 0.86526 0.48624 0.59099 1.00000
O59 O 0.63474 0.51376 0.09099 1.00000
O60 O 0.13474 0.98624 0.90901 1.00000
O61 O 0.63474 0.98624 0.59099 1.00000
O62 O 0.13474 0.51376 0.40901 1.00000
O63 O 0.36526 0.48624 0.90901 1.00000
O64 O 0.86526 0.01376 0.09099 1.00000
